Compound Detail

CHEMBL4061001

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CC(C)CCc1ncccc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061001
Phase	Preclinical
Structure Type	MOL
InChI Key	BSZOVOJNIPEBIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.5

MW (Da)

6.03

ALogP

HBA

HBD

50.3

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.3

IC50 2 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.22	7.22	60.0	1
Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593	IC50	6.75	6.75	180.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	6.3	6.3	500.0	1
MRC5 CHEMBL614181	EC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	60.0	nM	7.22	Inhibition of Trypanosoma brucei NMT using [3H]-myristoyl-coA/biotinylated CAP5....	29125744
Glycylpeptide N-tetradecanoyltransferase 1	IC50	=	180.0	nM	6.75	Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substra...	29125744
Trypanosoma brucei brucei	EC50	=	500.0	nM	6.3	Trypanocidal activity against bloodstream form of Trypanosoma brucei brucei s427...	29125744
MRC5	EC50	=	1400.0	nM	5.85	CYtotoxicity against human MRC5 cells after 69 hrs by resazurin assay	29125744

PubMed	DOI	Target Context	# Activities
29125744	10.1021/acs.jmedchem.7b01255	Unchecked	2
29125744	10.1021/acs.jmedchem.7b01255	Trypanosoma brucei brucei	1
29125744	10.1021/acs.jmedchem.7b01255	Glycylpeptide N-tetradecanoyltransferase 1	1
29125744	10.1021/acs.jmedchem.7b01255	MRC5	1

Data from ChEMBL 36 via Core Engine